` ‐OEChem‐04052211553D
`
` 29 30 0 1 0 0 0 0 0999 V2000
` ‐1.3610 ‐0.5442 1.0197 O 0 0 0 0 0 0 0 0 0 0 0 0
` ‐1.2258 2.3520 ‐1.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
` ‐3.3947 1.5578 0.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
` ‐2.3334 ‐3.0676 0.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
` 1.5399 2.2986 0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0
` 0.7200 0.1982 0.2563 N 0 0 0 0 0 0 0 0 0 0 0 0
` 3.0456 0.6838 0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0
` 2.2632 ‐1.4889 ‐0.3176 N 0 0 0 0 0 0 0 0 0 0 0 0
` 4.5620 ‐0.9798 ‐0.4099 N 0 0 0 0 0 0 0 0 0 0 0 0
` ‐1.3576 0.9761 ‐0.7980 C 0 0 2 0 0 0 0 0 0 0 0 0
` ‐2.7891 0.5875 ‐0.4940 C 0 0 1 0 0 0 0 0 0 0 0 0
` ‐2.6084 ‐0.6947 0.3070 C 0 0 1 0 0 0 0 0 0 0 0 0
` ‐0.6446 0.5801 0.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
` ‐2.5096 ‐1.9398 ‐0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
` 1.7608 1.1291 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
` 1.0581 ‐1.0888 ‐0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
` 3.2744 ‐0.5592 ‐0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
` ‐0.9913 0.4013 ‐1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
` ‐3.4182 0.4863 ‐1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
` ‐0.6756 1.3881 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
` ‐3.3902 ‐0.8285 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
` ‐1.6715 ‐1.8970 ‐1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
` ‐3.4332 ‐2.0773 ‐1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
` ‐0.2769 2.5400 ‐1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
` ‐2.9111 1.5850 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
` 0.2319 ‐1.7989 ‐0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
` ‐2.2847 ‐3.8492 ‐0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
` 4.7632 ‐1.9389 ‐0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
` 5.3464 ‐0.3428 ‐0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
` 1 12 1 0 0 0 0
` 1 13 1 0 0 0 0
` 2 10 1 0 0 0 0
` 2 24 1 0 0 0 0
` 3 11 1 0 0 0 0
` 3 25 1 0 0 0 0
` 4 14 1 0 0 0 0
` 4 27 1 0 0 0 0
` 5 15 2 0 0 0 0
` 6 13 1 0 0 0 0
` 6 15 1 0 0 0 0
` 6 16 1 0 0 0 0
` 7 15 1 0 0 0 0
` 7 17 2 0 0 0 0
` 8 16 2 0 0 0 0
` 8 17 1 0 0 0 0
` 9 17 1 0 0 0 0
`
`Conformer3D_CID_9444 (1).sdf
`
`Apotex v. Cellgene - IPR2023-00512
`Petitioner Apotex Exhibit 1052-0001
`
`
`
` 9 28 1 0 0 0 0
` 9 29 1 0 0 0 0
` 10 11 1 0 0 0 0
` 10 13 1 0 0 0 0
` 10 18 1 0 0 0 0
` 11 12 1 0 0 0 0
` 11 19 1 0 0 0 0
` 12 14 1 0 0 0 0
` 12 21 1 0 0 0 0
` 13 20 1 0 0 0 0
` 14 22 1 0 0 0 0
` 14 23 1 0 0 0 0
` 16 26 1 0 0 0 0
`M END
`> <PUBCHEM_COMPOUND_CID>
`9444
`
`> <PUBCHEM_CONFORMER_RMSD>
`0.6
`
`> <PUBCHEM_CONFORMER_DIVERSEORDER>
`
`11
`
`2
`13
`
` <PUBCHEM_MMFF94_PARTIAL_CHARGES>
`23
`1 ‐0.56
`10 0.28
`11 0.28
`12 0.28
`13 0.58
`14 0.28
`15 0.84
`16 0.45
`17 0.71
`2 ‐0.68
`24 0.4
`25 0.4
`
`751
`
`4
`10
`
`1
`
`261
`
`4983 >
`
`Conformer3D_CID_9444 (1).sdf
`
`Apotex v. Cellgene - IPR2023-00512
`Petitioner Apotex Exhibit 1052-0002
`
`
`
`26 0.06
`27 0.4
`28 0.4
`29 0.4
`3 ‐0.68
`4 ‐0.68
`5 ‐0.57
`6 ‐0.42
`7 ‐0.66
`8 ‐0.66
`9 ‐0.85
`
`> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
`
`3 >
`
` <PUBCHEM_PHARMACOPHORE_FEATURES>
`12
`1 1 acceptor
`1 2 acceptor
`1 2 donor
`1 3 acceptor
`1 3 donor
`1 4 acceptor
`1 4 donor
`1 5 acceptor
`1 7 donor
`1 9 donor
`5 1 10 11 12 13 rings
`6 6 7 8 15 16 17 rings
`
`> <PUBCHEM_HEAVY_ATOM_COUNT>
`17
`
`> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
`
`4 >
`
` <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
`
` <PUBCHEM_BOND_DEF_STEREO_COUNT>
`
` <PUBCHEM_BOND_UDEF_STEREO_COUNT>
`
` <PUBCHEM_ISOTOPIC_ATOM_COUNT>
`
` <PUBCHEM_COMPONENT_COUNT>
`
`0 >
`
`0 >
`
`0 >
`
`0 >
`
`1
`
`Conformer3D_CID_9444 (1).sdf
`
`Apotex v. Cellgene - IPR2023-00512
`Petitioner Apotex Exhibit 1052-0003
`
`
`
`> <PUBCHEM_CACTVS_TAUTO_COUNT>
`
`3 >
`
` <PUBCHEM_CONFORMER_ID>
`000024E400000001
`
`> <PUBCHEM_MMFF94_ENERGY>
`50.9521
`
`> <PUBCHEM_FEATURE_SELFOVERLAP>
`60.962
`
`> <PUBCHEM_SHAPE_FINGERPRINT>
`10608611 8 18411694409049253760
`11132069 177 18412541020444494778
`12138202 97 18115012001220561597
`12500047 106 18337105674893126407
`12932764 1 17967523554309708816
`12969540 114 17969481746681867365
`13024252 1 16008756779798805865
`14115302 16 18337121076640867588
`14965852 173 18412545426753782225
`15219456 202 18411978091654822960
`15375462 6 18194680603708808396
`15775835 57 18261114006691984659
`16945 1 18263910082036207721
`200 152 17703782604885574207
`20201158 50 18340205189608376350
`21501502 16 18409730707041059616
`221490 88 18268153230900097050
`22802520 49 18409727395758327137
`23388829 49 17762053646393732453
`23402539 116 17385722483089480382
`23559900 14 18270389607048294688
`25 1 18194116309536170397
`2748010 2 18265888245114462605
`2871803 45 18264760133526972055
`5493415 88 18342737442455005866
`6333449 129 18335699421259755389
`69090 78 18410569549046287917
`74978 22 18341892987106739929
`81228 2 18115583893723206425
`8809292 202 18409731750839594346
`93112 12 18412260640293982853
`9709674 26 18341890856908754887
`
`> <PUBCHEM_SHAPE_MULTIPOLES>
`300.58
`6.14
`
`Conformer3D_CID_9444 (1).sdf
`
`Apotex v. Cellgene - IPR2023-00512
`Petitioner Apotex Exhibit 1052-0004
`
`
`
`2.47
`0.84
`3.95
`0.5
`0.04
`1.55
`0.49
`‐1.36
`0.1
`‐0.24
`‐0.17
`0.57
`
`> <PUBCHEM_SHAPE_SELFOVERLAP>
`635.496
`
`> <PUBCHEM_SHAPE_VOLUME>
`168.2
`
`> <PUBCHEM_COORDINATE_TYPE>
`
`0
`
`251
`
`$$$$
`
`Conformer3D_CID_9444 (1).sdf
`
`Apotex v. Cellgene - IPR2023-00512
`Petitioner Apotex Exhibit 1052-0005
`
`
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